Showing metabocard for Ethyl 3-methylpentanoate (MMDBc0047692)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:12 UTC
Update Date2024-10-09 18:33:14 UTC
Metabolite IDMMDBc0047692
Metabolite Identification
Common NameEthyl 3-methylpentanoate
DescriptionEthyl (±)-3-methylpentanoate is a flavouring ingredien
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f469cc9c978>


  Mrv0541 05061307402D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f469cc9c978>

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3D SDF for #<Metabolite:0x00007f469cc9c978>
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3D-SDF for #<Metabolite:0x00007f469cc9c978>
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PDB for #<Metabolite:0x00007f469cc9c978>
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3D PDB for #<Metabolite:0x00007f469cc9c978>
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SMILES for #<Metabolite:0x00007f469cc9c978>
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INCHI for #<Metabolite:0x00007f469cc9c978>
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Synonyms
ValueSource
Ethyl (±)-3-methylpentanoic acidGenerator
3-Methylpentanoic acid, ethyl esterHMDB
Ethyl 3-methylpentanoateHMDB
Ethyl 3-methylvalerateHMDB
Ethyl beta -methylvalerateHMDB
Ethyl beta-methylvalerateHMDB
FEMA 3679HMDB
Pentanoic acid, 3-methyl-, ethyl esterHMDB
Valeric acid, 3-methyl-, ethyl esterHMDB
Ethyl 3-methylpentanoic acidGenerator
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChI KeyTXAWGHYFBQBVNK-UHFFFAOYSA-N